3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane

C30H46O — CID 10025289

About 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane

3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane (PubChem CID 10025289) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane.

Molecular Properties

• Compound Name: 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane
• PubChem CID: 10025289
• Molecular Formula: C30H46O
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.35
• IUPAC Name: 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane
• SMILES: C#C/C(=C/CC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC1OC1(C)C)CC=C(C)C
• InChI: InChI=1S/C30H46O/c1-9-28(22-20-24(2)3)19-13-18-26(5)15-11-10-14-25(4)16-12-17-27(6)21-23-29-30(7,8)31-29/h1,14-15,17,19-20,29H,10-13,16,18,21-23H2,2-8H3/b25-14?,26-15+,27-17+,28-19-
• InChIKey: KJXOWUIFIZGXFN-RKQKIZJSSA-N
• XLogP: 9.04
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane?

The IUPAC name of 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane (CID 10025289) is 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane.

What is the SMILES notation for 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane?

The canonical SMILES for 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane is C#C/C(=C/CC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC1OC1(C)C)CC=C(C)C.

What is the InChIKey of 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane?

The InChIKey is KJXOWUIFIZGXFN-RKQKIZJSSA-N. The full InChI is InChI=1S/C30H46O/c1-9-28(22-20-24(2)3)19-13-18-26(5)15-11-10-14-25(4)16-12-17-27(6)21-23-29-30(7,8)31-29/h1,14-15,17,19-20,29H,10-13,16,18,21-23H2,2-8H3/b25-14?,26-15+,27-17+,28-19-.

What are the key properties of 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane?

3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane has a molecular weight of 422.70 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).